N-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C19H25F3N6O2 — CID 155838358

IUPACN-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(NC[C@@H]2CCC[C@@H]3CN(Cc4cnc[nH]4)C[C@@H]32)nc1
InChIInChI=1S/C17H24N6.C2HF3O2/c1-3-13(7-21-17-19-5-2-6-20-17)16-11-23(9-14(16)4-1)10-15-8-18-12-22-15;3-2(4,5)1(6)7/h2,5-6,8,12-14,16H,1,3-4,7,9-11H2,(H,18,22)(H,19,20,21);(H,6,7)/t13-,14+,16+;/m0./s1
InChIKeyRSGGPRBHXWDYOJ-YJUBXGJFSA-N
MW426.44 g/mol
LogP2.79
Rot. Bonds5

About N-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 155838358) has the molecular formula C19H25F3N6O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is N-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID155838358
Molecular FormulaC19H25F3N6O2
Molecular Weight426.44 g/mol
Exact Mass426.20
IUPAC NameN-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(NC[C@@H]2CCC[C@@H]3CN(Cc4cnc[nH]4)C[C@@H]32)nc1
InChIInChI=1S/C17H24N6.C2HF3O2/c1-3-13(7-21-17-19-5-2-6-20-17)16-11-23(9-14(16)4-1)10-15-8-18-12-22-15;3-2(4,5)1(6)7/h2,5-6,8,12-14,16H,1,3-4,7,9-11H2,(H,18,22)(H,19,20,21);(H,6,7)/t13-,14+,16+;/m0./s1
InChIKeyRSGGPRBHXWDYOJ-YJUBXGJFSA-N
XLogP2.79
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 155838358) is N-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(NC[C@@H]2CCC[C@@H]3CN(Cc4cnc[nH]4)C[C@@H]32)nc1.
What is the InChIKey of N-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is RSGGPRBHXWDYOJ-YJUBXGJFSA-N. The full InChI is InChI=1S/C17H24N6.C2HF3O2/c1-3-13(7-21-17-19-5-2-6-20-17)16-11-23(9-14(16)4-1)10-15-8-18-12-22-15;3-2(4,5)1(6)7/h2,5-6,8,12-14,16H,1,3-4,7,9-11H2,(H,18,22)(H,19,20,21);(H,6,7)/t13-,14+,16+;/m0./s1.
What are the key properties of N-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 426.44 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).